This special interest group brings together experimentalists and theoreticians working in the field of Quantum Crystallography, an emerging research field characterized by a strong and mutual connection between quantum physics and crystallography.
The Quantum Crystallography community develops and applies techniques with a dual goal:
- Better interpreting the results of crystallographic experiments by exploiting the laws of quantum mechanics.
- Obtaining information from crystallographic experiments that can help shed further light on Nature at the subatomic level (e.g., on the electron distributions in atoms, molecules, and solids, or on the features of chemical bonding).
Today Quantum Crystallography manifests in different ways:
- In methods (e.g., multipole models or maximum entropy techniques) for determining electron charge and spin density distributions using diffraction and/or scattering data, or even the results of single-particle cryoEM experiments.
- In computational ab initio techniques for periodic systems.
- In quantum chemical topological strategies for analyzing and interpreting experimental or theoretical electron densities (e.g., Bader’s Quantum Theory of Atoms in Molecules, Non-Covalent Interaction index method, Interacting Quantum Atom approach, etc.).
- In methods (e.g., X-ray restrained/constrained wave function fitting, (joint) refinement techniques of one-electron reduced density matrices, and Hirshfeld atom refinement) characterized by a strong interplay between quantum chemistry methods/concepts and the results of diffraction/scattering experiments (such as X-ray, polarized neutron, electron diffraction, Compton scattering, and single-particle cryoEM data).
The SIG intends to cooperate closely with the IUCr commission in the same field.